La responsabilité individuelle et la rareté des ressources en soins de santé

Legault, Georges A.

doi:10.17118/11143/13559

Cited by 41 publications

(42 citation statements)

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“…The energy profiles of the insertion mechanism were described by the relative free energy in solution phase (ΔG, kcal/mol) [ 35 ]. Optimized geometrical structures of transition states were illustrated using CYLview [ 36 ]. Non-covalent interaction analysis (NCI) was performed for some transition states (TSs) using Multiwfn and VMD software to observe the weak interactions between catalysts and monomers [ 37 , 38 ].…”

Section: Computational Methods Used To Elucidate the Copolymerizatmentioning

confidence: 99%

Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers

Mehmood

Raza

et al. 2020

Polymers

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The mechanism of ethylene with vinyl ether (VE, CH2=CHOEt) copolymerization catalyzed by phosphine-sulfonate palladium complex (A) was investigated by density functional theory (DFT) calculation. On achieving an agreement between theory and experiment, it is found that the favorable 1,2-selective insertion of VE into the complex A originates from stronger hydrogen interaction between the oxygen atom of VE and the ancillary ligand of catalyst A. Additionally, VE insertion is easier into the ethylene pre-inserted intermediate than that into the catalyst to form the resultant copolymers with the major units of OEt in chain and minor units of OEt at the chain end. The effect of β-OEt and β-H elimination was explored to elucidate chain termination and the molecular weight of copolymers. Furthermore, a family of cationic catalysts has been demonstrated to copolymerize ethylene with VE along with our modified cationic complex B with higher incorporation of VE and reactivity in comparison with complex A, which was modelled computationally by increasing the strong interactions between the catalyst and monomer moiety. Other than VE, the activity of cationic complex B for copolymerization of vinyl chloride and methacrylate is also computed successfully.

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Section: Computational Methods Used To Elucidate the Copolymerizatmentioning

confidence: 99%

Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers

Mehmood

Raza

et al. 2020

Polymers

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“…The RI approximation was used throughout 62 . Molecules were visualized with the programme CYLView 63 .…”

Section: Methodsmentioning

confidence: 99%

Understanding of multimetallic cluster growth

et al. 2016

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The elucidation of formation mechanisms is mandatory for understanding and planning of synthetic routes. For (bio-)organic and organometallic compounds, this has long been realized even for very complicated molecules, whereas the formation of ligand-free inorganic molecules has widely remained a black box to date. This is due to poor structural relationships between reactants and products and the lack of structurally related intermediates—due to the comparably high coordination flexibility of involved atoms. Here we report on investigations of the stepwise formation of multimetallic clusters, based on a series of crystal structures and complementary quantum-chemical studies of (Ge2As2)2−, (Ge7As2)2−, [Ta@Ge6As4]3−, [Ta@Ge8As4]3− and [Ta@Ge8As6]3−. The study makes use of efficient quantum-chemical tools, enabling the first detailed screening of the energy hypersurface along the formation of ligand-free inorganic species for a semi-quantitative picture. The results can be generalized for an entire family of multimetallic clusters.

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“…CYLview was used for preparation of the graphics. [23] Scheme 1. Further reduction of catalyst loading of pentanidium 1 d.…”

Section: Methodsmentioning

confidence: 99%

Catalytic Enantioselective Alkylation of Sulfenate Anions to Chiral Heterocyclic Sulfoxides Using Halogenated Pentanidium Salts

et al. 2014

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We report halogenated pentanidiums as phase-transfer catalysts for the asymmetric alkylation of sulfenate anions to various sulfoxides with high enantioselectivities (up to 99% ee) and yields (up to 99%). This approach gives access to enantioenriched heterocyclic sulfoxides that might not be compatible with strong oxidants or organometallic reagents. Computational studies have revealed that the multiple noncovalent interactions such as halogen bonds and nonclassical hydrogen bonds are involved.

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La responsabilité individuelle et la rareté des ressources en soins de santé

Cited by 41 publications

References 0 publications

Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers

Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers

Understanding of multimetallic cluster growth

Catalytic Enantioselective Alkylation of Sulfenate Anions to Chiral Heterocyclic Sulfoxides Using Halogenated Pentanidium Salts

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